Crystallography Open Database

Information card for entry 1519521

1519520 << 1519521 >> 1519522

Preview

Coordinates	1519521.cif

Structure parameters

Formula	C40 H35 Fe2 N3 O2
Calculated formula	C40 H35 Fe2 N3 O2
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[c]7([cH]82)CNC(=O)c1c(c(c(C(=O)NC[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)[nH]1)c1ccccc1)c1ccccc1
Title of publication	2,5-bis(N-Ferrocenylmethylcarbamoyl)-3,4-diphenylpyrrole
Authors of publication	Hursthouse, Michael B.; Warriner, C. N.; Horton, Peter N.; Light, Mark E.; Gale, Phil A.; Denuault, G.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	52
a	16.1333 ± 0.0005 Å
b	10.3709 ± 0.0003 Å
c	37.6445 ± 0.0012 Å
α	90°
β	97.982 ± 0.001°
γ	90°
Cell volume	6237.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519521.cif
136100	2015-05-12	cif/ Adding structures of 1519521 via cif-deposit CGI script.	1519521.cif